相关论文: Relation of centroid molecular dynamics and ring-p…
We investigate whether making the friction spatially dependent on the reaction coordinate introduces quantum effects into the thermal reaction rates for dissipative reactions. Quantum rates are calculated using the numerically exact…
The goal of this article is to investigate the dynamics of semi-relativistic or non-relativistic charged particles in interaction with a scalar meson field. Our main contribution is the derivation of the classical dynamics of a…
We construct C*-dynamical systems for the dynamics of classical infinite particle systems describing harmonic oscillators interacting with arbitrarily many neighbors on lattices, as well on more general structures. Our approach allows…
Classical simulation of quantum systems plays an important role in the study of many-body phenomena and in the benchmarking and verification of quantum technologies. Exact simulation is often limited to small systems because the dimension…
A classical description of the dynamics of a dissipative charged-particle fluid in a quadrupole-like device is developed. It is shown that the set of the classical fluid equations contains the same information as a complex function…
We show that the centroid molecular dynamics (CMD) method provides a realistic way to calculate the thermal diffusivity $a=\lambda/\rho c_{\rm V}$ of a quantum mechanical liquid such as para-hydrogen. Once $a$ has been calculated, the…
It is shown that, under the Wentzel-Kramers-Brillouin approximation conditions, using the Foldy-Wouthuysen representation allows the problem of finding a classical limit of relativistic quantum mechanical equations to be reduced to the…
Ab-initio molecular dynamics (AIMD) is a powerful tool to simulate physical movements of molecules for investigating properties of materials. While AIMD is successful in some applications, circumventing its high computational costs is…
The theory underlying the Car-Parrinello extended-lagrangian approach to {\em ab initio} molecular dynamics (CPMD) is reviewed and reexamined using 'heavy' ice as a test system. It is emphasized that the adiabatic decoupling in CPMD is not…
This study introduces a novel computational approach based on ratchet-and-pawl molecular dynamics (rMD) for accurately estimating ligand dissociation kinetics in protein-ligand complexes. By integrating Kramers' theory with Bell's equation,…
Local measurements of the Hubble parameter are increasingly in tension with the value inferred from a $\Lambda$CDM fit to the cosmic microwave background (CMB) data. In this paper, we construct scenarios in which evolving scalar fields…
Molecular or condensed matter systems are often well approximated by hybrid quantum-classical models: the electrons retain their quantum character, whereas the ions are considered to be classical particles. We discuss various alternative…
While Born-Oppenheimer molecular dynamics (BOMD) has been widely studied by resorting to powerful methods in mathematical analysis, this paper presents a geometric formulation in terms of Hamilton's variational principle and…
In this paper, we develop a multiscale hierarchy framework for objective molecular dynamics (OMD), a reduced order molecular dynamics with a certain symmetry, that connects it to the statistical kinetic equation, and the macroscopic…
With the path integral approach, the thermal average in a multi-electronic-state quantum systems can be approximated by the ring polymer representation on an extended configuration space, where the additional degrees of freedom are…
To provide a practitioner's introduction to the study of the nuclear pasta, this article presents a brief review of the evolution of the methods used to study nucleon dynamics. This is followed with a more complete description of the…
We study the classical mechanics and dynamics of particles that retains some memory of quantum statistics. Our work builds on earlier work on the statistical mechanics and thermodynamics of such particles. Starting from the effective…
Peridynamics (PD) is a non-local continuum formulation. The original version of PD was restricted to bond-based interactions. Bond-based PD is geometrically exact and its kinematics are similar to classical continuum mechanics (CCM).…
We study the fluctuation-induced dissipative dynamics of the quantized center of mass motion of a polarizable dielectric particle trapped near a surface. The particle's center of mass is treated as an open quantum system coupled to the…
Recent progress in the development of quantum technologies has enabled the direct investigation of dynamics of increasingly complex quantum many-body systems. This motivates the study of the complexity of classical algorithms for this…